3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole

C12H12N2O4S — CID 170558325

IUPAC3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole
SMILESCc1ccc(S(=O)(=O)Cc2cc[nH]c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4S/c1-9-2-4-11(5-3-9)19(17,18)8-10-6-7-13-12(10)14(15)16/h2-7,13H,8H2,1H3
InChIKeyMOWRZNSBNJBNAI-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.21
Rot. Bonds4

About 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole

3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole (PubChem CID 170558325) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole
PubChem CID170558325
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole
SMILESCc1ccc(S(=O)(=O)Cc2cc[nH]c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4S/c1-9-2-4-11(5-3-9)19(17,18)8-10-6-7-13-12(10)14(15)16/h2-7,13H,8H2,1H3
InChIKeyMOWRZNSBNJBNAI-UHFFFAOYSA-N
XLogP2.21
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
4-[(4-methylphenyl)sulfonylmethyl]naphthalen-1-amine;1-[(4-methylphenyl)sulfonylmethyl]-4-nitronaphthalene
CID 161055965
2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole
CID 102137915
1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene
CID 173074233
trimethyl-[[2-[(4-methylphenyl)sulfonylmethyl]phenyl]methyl]silane
CID 14935093
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
7-fluoro-3-[(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 146164619
3,6-dichloro-4-[(4-methylphenyl)sulfonylmethyl]pyridazine
CID 10925155
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
[5-fluoro-2-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697774

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole?
The IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole (CID 170558325) is 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole is Cc1ccc(S(=O)(=O)Cc2cc[nH]c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole?
The InChIKey is MOWRZNSBNJBNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-9-2-4-11(5-3-9)19(17,18)8-10-6-7-13-12(10)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole?
3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole has a molecular weight of 280.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylmethyl]-2-nitro-1H-pyrrole is sourced from PubChem (CID 170558325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).